MMsINC Database Search


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MMsINC code: MMs02653168

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n12c(nc(-c3ncccc3)c1NC(C)(C)C)C=CC=C2C

InChI:

InChI=1/C17H20N4/c1-12-8-7-10-14-19-15(13-9-5-6-11-18-13)16(21(12)14)20-17(2,3)4/h5-11,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.699 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.11707	SlogP: 4.0431	Reactive groups: 0

Topological Properties
Globularity: 0.144663	Sterimol/B1: 2.76483	Sterimol/B2: 3.73681	Sterimol/B3: 4.67781
Sterimol/B4: 6.51147	Sterimol/L: 13.6486

Surface and Volume Properties
Accessible surface: 489.264	Positive charged surface: 308.362	Negative charged surface: 180.901	Volume: 286
Hydrophobic surface: 418.077	Hydrophilic surface: 71.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.